Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -284.097442 |
Energy at 298.15K | -284.103675 |
HF Energy | -283.485177 |
Nuclear repulsion energy | 218.164138 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3300 | 3158 | 0.07 | |||
2 | A | 3283 | 3141 | 1.82 | |||
3 | A | 3164 | 3027 | 10.12 | |||
4 | A | 3153 | 3016 | 10.17 | |||
5 | A | 3072 | 2939 | 13.25 | |||
6 | A | 1639 | 1569 | 19.35 | |||
7 | A | 1568 | 1500 | 12.49 | |||
8 | A | 1547 | 1480 | 8.78 | |||
9 | A | 1492 | 1428 | 2.63 | |||
10 | A | 1446 | 1384 | 17.23 | |||
11 | A | 1346 | 1288 | 13.17 | |||
12 | A | 1247 | 1193 | 11.25 | |||
13 | A | 1208 | 1155 | 7.97 | |||
14 | A | 1122 | 1074 | 2.10 | |||
15 | A | 1076 | 1030 | 4.15 | |||
16 | A | 1048 | 1003 | 2.31 | |||
17 | A | 943 | 902 | 7.55 | |||
18 | A | 916 | 876 | 6.51 | |||
19 | A | 828 | 792 | 22.99 | |||
20 | A | 782 | 748 | 12.06 | |||
21 | A | 752 | 720 | 27.90 | |||
22 | A | 647 | 619 | 0.78 | |||
23 | A | 618 | 591 | 2.78 | |||
24 | A | 598 | 572 | 0.01 | |||
25 | A | 333 | 319 | 2.24 | |||
26 | A | 237 | 227 | 2.98 | |||
27 | A | 96 | 91 | 0.93 |
A | B | C |
---|---|---|
0.29408 | 0.11307 | 0.08295 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.146 | 0.016 | 0.000 |
H2 | -2.504 | -0.519 | 0.890 |
H3 | -2.580 | 1.024 | -0.001 |
H4 | -2.504 | -0.520 | -0.889 |
C5 | -0.651 | 0.119 | -0.000 |
O6 | 0.057 | -1.101 | 0.000 |
N7 | 1.508 | -0.793 | -0.000 |
C8 | 1.553 | 0.556 | 0.000 |
H9 | 2.525 | 1.035 | 0.000 |
C10 | 0.250 | 1.162 | 0.000 |
H11 | 0.024 | 2.221 | -0.000 |
C1 | H2 | H3 | H4 | C5 | O6 | N7 | C8 | H9 | C10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0980 | 1.0974 | 1.0980 | 1.4986 | 2.4699 | 3.7430 | 3.7384 | 4.7809 | 2.6565 | 3.0940 | H2 | 1.0980 | 1.7829 | 1.7787 | 2.1520 | 2.7725 | 4.1187 | 4.2901 | 5.3380 | 3.3471 | 3.8328 | H3 | 1.0974 | 1.7829 | 1.7829 | 2.1305 | 3.3864 | 4.4741 | 4.1596 | 5.1050 | 2.8340 | 2.8663 | H4 | 1.0980 | 1.7787 | 1.7829 | 2.1520 | 2.7722 | 4.1185 | 4.2902 | 5.3382 | 3.3474 | 3.8333 | C5 | 1.4986 | 2.1520 | 2.1305 | 2.1520 | 1.4105 | 2.3444 | 2.2471 | 3.3055 | 1.3783 | 2.2075 | O6 | 2.4699 | 2.7725 | 3.3864 | 2.7722 | 1.4105 | 1.4836 | 2.2321 | 3.2638 | 2.2707 | 3.3218 | N7 | 3.7430 | 4.1187 | 4.4741 | 4.1185 | 2.3444 | 1.4836 | 1.3498 | 2.0919 | 2.3247 | 3.3598 | C8 | 3.7384 | 4.2901 | 4.1596 | 4.2902 | 2.2471 | 2.2321 | 1.3498 | 1.0836 | 1.4366 | 2.2606 | H9 | 4.7809 | 5.3380 | 5.1050 | 5.3382 | 3.3055 | 3.2638 | 2.0919 | 1.0836 | 2.2779 | 2.7676 | C10 | 2.6565 | 3.3471 | 2.8340 | 3.3474 | 1.3783 | 2.2707 | 2.3247 | 1.4366 | 2.2779 | 1.0831 | H11 | 3.0940 | 3.8328 | 2.8663 | 3.8333 | 2.2075 | 3.3218 | 3.3598 | 2.2606 | 2.7676 | 1.0831 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | O6 | 116.178 | C1 | C5 | C10 | 134.812 | |
H2 | C1 | H3 | 108.608 | H2 | C1 | H4 | 108.190 | |
H2 | C1 | C5 | 111.014 | H3 | C1 | H4 | 108.609 | |
H3 | C1 | C5 | 109.339 | H4 | C1 | C5 | 111.014 | |
C5 | O6 | N7 | 108.175 | C5 | C10 | C8 | 105.909 | |
C5 | C10 | H11 | 127.082 | O6 | C5 | C10 | 109.010 | |
O6 | N7 | C8 | 103.857 | N7 | C8 | H9 | 118.151 | |
N7 | C8 | C10 | 113.049 | C8 | C10 | H11 | 127.009 | |
H9 | C8 | C10 | 128.800 |